N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C13H14N2O2S — CID 3241096

IUPACN-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCc1cccs1)c1noc2c1CCCC2
InChIInChI=1S/C13H14N2O2S/c16-13(14-8-9-4-3-7-18-9)12-10-5-1-2-6-11(10)17-15-12/h3-4,7H,1-2,5-6,8H2,(H,14,16)
InChIKeyCOZSSXVMJMSTQW-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.54
Rot. Bonds3

About N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 3241096) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID3241096
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NCc1cccs1)c1noc2c1CCCC2
InChIInChI=1S/C13H14N2O2S/c16-13(14-8-9-4-3-7-18-9)12-10-5-1-2-6-11(10)17-15-12/h3-4,7H,1-2,5-6,8H2,(H,14,16)
InChIKeyCOZSSXVMJMSTQW-UHFFFAOYSA-N
XLogP2.54
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 3241096) is N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NCc1cccs1)c1noc2c1CCCC2.
What is the InChIKey of N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is COZSSXVMJMSTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-13(14-8-9-4-3-7-18-9)12-10-5-1-2-6-11(10)17-15-12/h3-4,7H,1-2,5-6,8H2,(H,14,16).
What are the key properties of N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 262.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 3241096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).